1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene

C19H32O3S — CID 22749820

IUPAC1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)CCC(C)CCCC(C)(C)OC)cc1
InChIInChI=1S/C19H32O3S/c1-6-17-9-11-18(12-10-17)23(20,21)15-13-16(2)8-7-14-19(3,4)22-5/h9-12,16H,6-8,13-15H2,1-5H3
InChIKeyXOBRPHVTYFTSHY-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.64
Rot. Bonds10

About 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene

1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene (PubChem CID 22749820) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene
PubChem CID22749820
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)CCC(C)CCCC(C)(C)OC)cc1
InChIInChI=1S/C19H32O3S/c1-6-17-9-11-18(12-10-17)23(20,21)15-13-16(2)8-7-14-19(3,4)22-5/h9-12,16H,6-8,13-15H2,1-5H3
InChIKeyXOBRPHVTYFTSHY-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene?
The IUPAC name of 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene (CID 22749820) is 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene.
What is the SMILES notation for 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene?
The canonical SMILES for 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene is CCc1ccc(S(=O)(=O)CCC(C)CCCC(C)(C)OC)cc1.
What is the InChIKey of 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene?
The InChIKey is XOBRPHVTYFTSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-6-17-9-11-18(12-10-17)23(20,21)15-13-16(2)8-7-14-19(3,4)22-5/h9-12,16H,6-8,13-15H2,1-5H3.
What are the key properties of 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene?
1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene has a molecular weight of 340.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene is sourced from PubChem (CID 22749820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).